Receptor
PDB id Resolution Class Description Source Keywords
1P7W 1.02 Å EC: 3.4.21.64 CRYSTAL STRUCTURE OF THE COMPLEX OF PROTEINASE K WITH A DESI HEPTAPEPTIDE INHIBITOR PRO-ALA-PRO-PHE-ALA-SER-ALA AT ATOMIR ESOLUTION ENGYODONTIUM ALBUM PROTEINASE K ATOMIC RESOLUTION INHIBITOR PEPTIDE HYDROLAS
Ref.: CRYSTAL STRUCTURE OF THE COMPLEX OF PROTEINASE K WI HEPTAPEPTIDE INHIBITOR PRO-ALA-PRO-PHE-ALA-SER-ALA RESOLUTION TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:480;
A:481;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
NO3 A:502;
A:503;
A:504;
A:505;
A:507;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.005 N O3 [N+](...
PRO ALA PRO PHE ALA SER ALA B:1;
Valid;
none;
submit data
644.75 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1P7W 1.02 Å EC: 3.4.21.64 CRYSTAL STRUCTURE OF THE COMPLEX OF PROTEINASE K WITH A DESI HEPTAPEPTIDE INHIBITOR PRO-ALA-PRO-PHE-ALA-SER-ALA AT ATOMIR ESOLUTION ENGYODONTIUM ALBUM PROTEINASE K ATOMIC RESOLUTION INHIBITOR PEPTIDE HYDROLAS
Ref.: CRYSTAL STRUCTURE OF THE COMPLEX OF PROTEINASE K WI HEPTAPEPTIDE INHIBITOR PRO-ALA-PRO-PHE-ALA-SER-ALA RESOLUTION TO BE PUBLISHED
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1P7V - PRO ALA PRO PHE ALA ALA ALA n/a n/a
2 1PJ8 - PRO ALA PRO PHE PRO ALA NH2 n/a n/a
3 1P7W - PRO ALA PRO PHE ALA SER ALA n/a n/a
4 1PFG - ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 n/a n/a
5 1PEK - DAL ALA NH2 n/a n/a
6 1OYO - 3ID C8 H7 N O2 c1c[nH]c2c....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1P7V - PRO ALA PRO PHE ALA ALA ALA n/a n/a
2 1PJ8 - PRO ALA PRO PHE PRO ALA NH2 n/a n/a
3 1P7W - PRO ALA PRO PHE ALA SER ALA n/a n/a
4 1PFG - ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 n/a n/a
5 1PEK - DAL ALA NH2 n/a n/a
6 1OYO - 3ID C8 H7 N O2 c1c[nH]c2c....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2B6N - ALA PRO THR n/a n/a
2 1PJ8 - PRO ALA PRO PHE PRO ALA NH2 n/a n/a
3 1P7W - PRO ALA PRO PHE ALA SER ALA n/a n/a
4 1PFG - ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 n/a n/a
5 1OYO - 3ID C8 H7 N O2 c1c[nH]c2c....
6 1TK2 - VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO n/a n/a
7 1SUA - ALA LEU ALA LEU n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PRO ALA PRO PHE ALA SER ALA; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 PRO ALA PRO PHE ALA SER ALA 1 1
2 PRO ALA PRO PHE ALA ALA ALA 0.854369 0.877193
3 PRO ALA PRO PHE PRO ALA NH2 0.596491 0.844828
4 TYR PRO PHE PHE NH2 0.459016 0.774194
5 PRO LYS THR PRO LYS LYS ALA LYS LYS LEU 0.455882 0.85
6 GLN LEU SER PRO PHE PRO PHE ASP LEU 0.455172 0.888889
7 PRO ALA TRP LEU PHE GLU ALA 0.452055 0.676923
8 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.448052 0.808824
9 PRO THR SEP PRO SER TYR 0.447552 0.808824
10 ARG PRO PRO GLY PHE SER PRO PHE ALA 0.446667 0.794118
11 PRO THR PRO SER ALA PRO VAL PRO LEU 0.446154 0.887097
12 ALA PRO ALA TRP LEU PHE GLU ALA 0.444444 0.784615
13 SER PRO THR SER PRO SEP TYR SER PRO PRO 0.442177 0.808824
14 ALA DAL PRO PHE NIT 0.44186 0.690141
15 TYR MET PHE PRO ASN ALA PRO TYR LEU 0.435065 0.739726
16 PRO LYS ARG PRO THR THR LEU ASN LEU PHE 0.434783 0.785714
17 PRO ALA ILE LEU TYR ALA LEU LEU SER SER 0.431655 0.753846
18 SER PRO SER PRO SER PRO SER PRO SER PRO 0.426087 0.87931
19 PHE ALA PRO GLY PHE PHE PRO TYR LEU 0.425676 0.791045
20 ACE PRO ALA PRO PHE 0.425197 0.833333
21 GLY GLN VAL PRO PHE SER LYS GLU GLU CYS 0.424242 0.770492
22 SER ASP ILE LEU PHE PRO ALA ASP SER 0.423611 0.857143
23 PRO GLU ALA THR ALA PRO PRO GLU GLU 0.421429 0.868852
24 GLY TYR GLU ASN PRO THR TYR LYS PHE PHE 0.420382 0.791045
25 PRO SER M3L PHE NLW 0.419847 0.80303
26 ARG MET PHE PRO ASN ALA PRO TYR LEU 0.419753 0.696203
27 PHE SER ALA PTR PRO SER GLU GLU ASP 0.419355 0.75
28 PRO HIS PRO PHE HIS LAV ILE HIS LYS 0.418182 0.78125
29 GLY SER ASP PRO PHE LYS 0.41791 0.883333
30 ALA PRO GLN PRO ALA PRO GLU ASN ALA TYR 0.416107 0.830769
31 ALA ILE ALA TYR PHE ILE PRO ASP GLN ALA 0.416107 0.772727
32 LEU PRO PHE GLU ARG ALA THR VAL MET 0.414634 0.739726
33 LEU TYR ALA SER PRO GLN LEU GLU GLY PHE 0.41358 0.80597
34 ALA THR PRO PHE GLN GLU 0.413223 0.87931
35 LEU PRO PHE GLU LYS SER THR VAL MET 0.411392 0.820895
36 ACE PRO ALA PRO PHE ALA ALA ALA ALA NH2 0.411348 0.833333
37 VAL ORN LEU DPN PRO VAL ORN LEU DPN PRO 0.409722 0.790323
38 PRO GLN PHE SER LEU TRP LYS ARG 0.406667 0.769231
39 PHE TYR ALA PRO GLU PRO ILE THR SER LEU 0.40625 0.838235
40 SIN ALA ALA PRO PHE NIT 0.404255 0.684932
41 PHE LEU PRO SER ASP PHE PHE PRO SER VAL 0.402778 0.875
42 PRO HIS PRO PHE HIS STA VAL ILE HIS LYS 0.40113 0.80597
43 PHE GLU ALA ILE PRO ALA GLU TYR LEU 0.4 0.746269
44 PRO GLN PTR ILE PTR VAL PRO ALA 0.4 0.657895
45 SER SER PHE TYR PRO SEP ALA GLU GLY 0.4 0.722222
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1P7W; Ligand: PRO ALA PRO PHE ALA SER ALA; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 1p7w.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1T32 OHH 0.004989 0.41574 3.57143
2 3HNB 768 0.01411 0.43782 3.77358
3 2POC UD1 0.01987 0.40313 3.94265
4 1IAU ACE ILE GLU PRO ASJ 0.008261 0.40583 3.96476
5 5BU2 RIB 0.01532 0.41069 4.6595
6 1NLU IVA PHI TYB 0.000008568 0.505 5.37634
7 2OUA AES 0.00318 0.45437 7.44681
8 2PKA BEN 0.0205 0.40866 11.8421
9 4RYD 2UE ARG TBG ARG 00S 0.000001048 0.49231 13.9785
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